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Compound Detail

CHEMBL5185676

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O=C1O[C@@H](CO)CN1c1ccc(-c2ccccc2OC(F)(F)F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5185676
Phase Preclinical
Structure Type MOL
InChI Key UUBHFJNWWUPHBY-LLVKDONJSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

371.3
MW (Da)
3.71
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13F4NO4
MW 371.29
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.84

Activity Summary

IC50 10 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 5.03 4.606 9300.0 5
Acinetobacter baumannii
CHEMBL614425
 IC50 4.61 4.44 24800.0 3
Pseudomonas aeruginosa
CHEMBL348
 IC50 4.52 4.32 29900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 9300.0 nM 5.03 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 21900.0 nM 4.66 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 23000.0 nM 4.64 Antibacterial activity against wild type Escherichia coli assessed as reduction ... 38134355
Acinetobacter baumannii IC50 = 24800.0 nM 4.61 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 29900.0 nM 4.52 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 33200.0 nM 4.48 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Escherichia coli IC50 = 42600.0 nM 4.37 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060
Escherichia coli IC50 = 46300.0 nM 4.33 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Acinetobacter baumannii IC50 = 59100.0 nM 4.23 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Pseudomonas aeruginosa IC50 = 75600.0 nM 4.12 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060

Literature References

PubMed DOI Target Context # Activities
36257060 10.1021/acs.jmedchem.2c01349 Acinetobacter baumannii 4
36257060 10.1021/acs.jmedchem.2c01349 Escherichia coli 4
36257060 10.1021/acs.jmedchem.2c01349 Pseudomonas aeruginosa 4
38134355 10.1021/acs.jmedchem.3c01831 Escherichia coli 1

Data from ChEMBL 36 via Core Engine